187 citations · 3.1k across the 76 of their papers we have counts for
9 papers · 1 filter
Strong electron-phonon coupling and carrier self-trapping in SbS
Yun Liu, Julia Wiktor, Bartomeu Monserrat
Antimony sulphide (SbS) is an Earth-abundant and non-toxic material that is under investigation for solar energy conversion applications. However, it still suffers from poo…
Pressure-induced transitions in FePS: Structural, magnetic and electronic properties
Shiyu Deng, Siyu Chen, Bartomeu Monserrat +2
FePS is a prototype van der Waals layered antiferromagnet and a Mott insulator under ambient conditions, which has been recently reported to go through a pressure-induced dimen…
Nonuniform grids for Brillouin zone integration and interpolation
Siyu Chen, Pascal T. Salzbrenner, Bartomeu Monserrat
We present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that ge…
Computational prediction of samarium hydride at megabar pressure
Zelong Zhao, Siyu Chen, Bartomeu Monserrat +2
Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches t…
Finite Temperature Effects on the X-ray Absorption Spectra of Crystalline Aluminas from First Principles
Angela F. Harper, Bartomeu Monserrat, Andrew J. Morris
By including phonon-assisted transitions within plane-wave DFT methods for calculating the X-ray absorption spectrum (XAS) we obtain the Al K-edge XAS at 300 K for two AlO…
Universal mechanism of luminescence enhancement in doped perovskite nanocrystals from symmetry analysis
Ghada H. Ahmed, Yun Liu, Ivona Bravić +7
Metal-halide perovskite nanocrystals have demonstrated excellent optoelectronic properties for light-emitting applications. Isovalent doping with various metals (M2+) can be used t…
Tunable photostriction of halide perovskites through energy dependent photoexcitation
Bo Peng, Daniel Bennett, Ivona Bravić +1
Halide perovskites exhibit giant photostriction, that is, volume or shape changes upon illumination. However, the microscopic origin of this phenomenon remains unclear and there ar…
Chiral Electronic Excitations in a Quasi-2D Rashba System BiTeI
A. C. Lee, B. Peng, K. Du +5
The optical transitions between spin-polarized bands of the quasi-two dimensional Rashba system BiTeI are investigated using polarization resolved resonant Raman spectroscopy. We d…
Temperature Effect on Charge-state Transition Levels of Defects in Semiconductors
Shuang Qiao, Yu-Ning Wu, Xiaolan Yan +3
Defects are crucial in determining the overall physical properties of semiconductors. Generally, the charge-state transition level (TEL), one of the key physical quantities that de…